data_45M # _chem_comp.id 45M _chem_comp.name "4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 Br N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2016-02-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 282.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y39 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 45M C4 C1 C 0 1 N N N 27.540 1.880 60.136 5.974 0.321 0.073 C4 45M 1 45M C5 C2 C 0 1 Y N N 29.196 7.266 58.794 -0.258 0.852 -0.000 C5 45M 2 45M C6 C3 C 0 1 Y N N 28.293 8.136 58.200 -0.542 -0.515 0.021 C6 45M 3 45M N1 N1 N 0 1 N N N 29.075 3.628 59.345 3.481 0.867 0.039 N1 45M 4 45M C7 C4 C 0 1 Y N N 28.694 9.392 57.794 -1.853 -0.944 0.019 C7 45M 5 45M C8 C5 C 0 1 Y N N 30.001 9.756 57.966 -2.886 -0.022 -0.005 C8 45M 6 45M N2 N2 N 0 1 N N N 26.760 3.750 59.043 4.347 -1.320 0.077 N2 45M 7 45M C9 C6 C 0 1 Y N N 30.925 8.910 58.530 -2.611 1.335 -0.026 C9 45M 8 45M C10 C7 C 0 1 Y N N 30.517 7.659 58.941 -1.304 1.776 -0.023 C10 45M 9 45M BR BR1 BR 0 0 N N N 30.551 11.472 57.405 -4.680 -0.619 -0.009 BR 45M 10 45M C C8 C 0 1 N N N 28.766 5.960 59.361 1.144 1.319 0.009 C 45M 11 45M O O1 O 0 1 N N N 27.949 5.911 60.277 1.388 2.510 -0.005 O 45M 12 45M N N3 N 0 1 N N N 29.348 4.874 58.818 2.152 0.424 0.031 N 45M 13 45M C1 C9 C 0 1 N N N 27.823 3.172 59.448 4.506 -0.043 0.062 C1 45M 14 45M C3 C10 C 0 1 N N N 26.027 1.830 60.196 6.686 -0.997 -0.318 C3 45M 15 45M C2 C11 C 0 1 N N N 25.530 2.994 59.354 5.625 -2.040 0.102 C2 45M 16 45M H1 H1 H 0 1 N N N 27.938 1.033 59.559 6.181 1.100 -0.662 H1 45M 17 45M H2 H2 H 0 1 N N N 27.268 7.828 58.054 0.263 -1.234 0.039 H2 45M 18 45M H3 H3 H 0 1 N N N 29.831 3.053 59.657 3.676 1.817 0.029 H3 45M 19 45M H4 H4 H 0 1 N N N 27.988 10.076 57.348 -2.073 -2.001 0.035 H4 45M 20 45M H6 H6 H 0 1 N N N 31.953 9.220 58.649 -3.421 2.049 -0.045 H6 45M 21 45M H7 H7 H 0 1 N N N 31.232 6.980 59.381 -1.091 2.835 -0.035 H7 45M 22 45M H8 H8 H 0 1 N N N 29.971 4.969 58.042 1.957 -0.526 0.042 H8 45M 23 45M H9 H9 H 0 1 N N N 25.683 1.937 61.235 6.874 -1.038 -1.391 H9 45M 24 45M H10 H10 H 0 1 N N N 24.821 3.614 59.922 5.832 -2.407 1.107 H10 45M 25 45M H11 H11 H 0 1 N N N 25.660 0.878 59.785 7.609 -1.126 0.246 H11 45M 26 45M H12 H12 H 0 1 N N N 25.047 2.634 58.433 5.606 -2.868 -0.607 H12 45M 27 45M H13 H13 H 0 1 N N N 27.973 1.871 61.147 6.284 0.643 1.067 H13 45M 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 45M BR C8 SING N N 1 45M C7 C8 DOUB Y N 2 45M C7 C6 SING Y N 3 45M C8 C9 SING Y N 4 45M C6 C5 DOUB Y N 5 45M C9 C10 DOUB Y N 6 45M C5 C10 SING Y N 7 45M C5 C SING N N 8 45M N N1 SING N N 9 45M N C SING N N 10 45M N2 C2 SING N N 11 45M N2 C1 DOUB N N 12 45M N1 C1 SING N N 13 45M C2 C3 SING N N 14 45M C O DOUB N N 15 45M C1 C4 SING N N 16 45M C4 C3 SING N N 17 45M C4 H1 SING N N 18 45M C6 H2 SING N N 19 45M N1 H3 SING N N 20 45M C7 H4 SING N N 21 45M C9 H6 SING N N 22 45M C10 H7 SING N N 23 45M N H8 SING N N 24 45M C3 H9 SING N N 25 45M C2 H10 SING N N 26 45M C3 H11 SING N N 27 45M C2 H12 SING N N 28 45M C4 H13 SING N N 29 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 45M SMILES ACDLabs 12.01 "O=C(NNC1=NCCC1)c2ccc(Br)cc2" 45M InChI InChI 1.03 "InChI=1S/C11H12BrN3O/c12-9-5-3-8(4-6-9)11(16)15-14-10-2-1-7-13-10/h3-6H,1-2,7H2,(H,13,14)(H,15,16)" 45M InChIKey InChI 1.03 QKAHAXIACNFPOK-UHFFFAOYSA-N 45M SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)C(=O)NNC2=NCCC2" 45M SMILES CACTVS 3.385 "Brc1ccc(cc1)C(=O)NNC2=NCCC2" 45M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)NNC2=NCCC2)Br" 45M SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)NNC2=NCCC2)Br" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 45M "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide" 45M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-bromanyl-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45M "Create component" 2015-02-10 EBI 45M "Initial release" 2016-02-17 RCSB #